1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one

C21H29Cl2N3O2 — CID 15645958

IUPAC1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C21H29Cl2N3O2/c1-2-5-20(27)25-10-11-26(17(15-25)14-24-8-3-4-9-24)21(28)13-16-6-7-18(22)19(23)12-16/h6-7,12,17H,2-5,8-11,13-15H2,1H3
InChIKeySSNIDNNYVUIGSX-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one

1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one (PubChem CID 15645958) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one
PubChem CID15645958
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C21H29Cl2N3O2/c1-2-5-20(27)25-10-11-26(17(15-25)14-24-8-3-4-9-24)21(28)13-16-6-7-18(22)19(23)12-16/h6-7,12,17H,2-5,8-11,13-15H2,1H3
InChIKeySSNIDNNYVUIGSX-UHFFFAOYSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one (CID 15645958) is 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one?
The InChIKey is SSNIDNNYVUIGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2/c1-2-5-20(27)25-10-11-26(17(15-25)14-24-8-3-4-9-24)21(28)13-16-6-7-18(22)19(23)12-16/h6-7,12,17H,2-5,8-11,13-15H2,1H3.
What are the key properties of 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one?
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one has a molecular weight of 426.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 15645958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).